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ENAMINE-ZINC05415387

 MMsINC code: MMs01610467
Type: Neutral
Formula: C14H29N6PS2
SMILES:   s1c(cnc1N(CC)CC)C(=S)N=P(N(C)C)(N(C)C)N(C)C
InChI:   InChI=1/C14H29N6PS2/c1-9-20(10-2)14-15-11-12(23-14)13(22)16-21(17(3)4,18(5)6)19(7)8/h11H,9-10H2,1-8H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.534 g/mol  logS: -1.77626  SlogP: 3.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875207  Sterimol/B1: 2.14471  Sterimol/B2: 3.73643  Sterimol/B3: 4.41292
  Sterimol/B4: 7.27338  Sterimol/L: 15.323 
 
 Surface and Volume Properties
  Accessible surface: 604.587  Positive charged surface: 493.295  Negative charged surface: 111.292  Volume: 361
  Hydrophobic surface: 499.171  Hydrophilic surface: 105.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.